Hi Mark,
On Sun, Nov 7, 2010 at 2:54 AM, Mark Abraham wrote:
> On 7/11/2010 4:14 AM, Martin Kamp Jensen wrote:
>
> Hi Chris,
>
> On Sat, Nov 6, 2010 at 5:58 PM, Krzysztof Mlynarczyk <
> mitomas...@gmail.com> wrote:
>
>> Hi,
>>
>> You need to use md integrator for -rerun to work.
>>
>
> Aha, no
On 7/11/2010 4:14 AM, Martin Kamp Jensen wrote:
Hi Chris,
On Sat, Nov 6, 2010 at 5:58 PM, Krzysztof Mlynarczyk
mailto:mitomas...@gmail.com>> wrote:
Hi,
You need to use md integrator for -rerun to work.
Aha, now it seems to work. Thanks!
I am just sad that I did not find that infor
Hi Martin,
Well, I was browsing the source code just yesterday cause I also noticed
that with steep integrator mdrun does not notice -rerun presence. And it
turned out that in do_steep() no one cares if -rerun is on. And if you think
for a moment what it does, it makes sense. However, it would be
Hi Chris,
On Sat, Nov 6, 2010 at 5:58 PM, Krzysztof Mlynarczyk
wrote:
> Hi,
>
> You need to use md integrator for -rerun to work.
>
Aha, now it seems to work. Thanks!
I am just sad that I did not find that information. According to
http://manual.gromacs.org/current/online/mdrun.html "With -reru
Hi,
You need to use md integrator for -rerun to work.
Good luck,
Chris
2010/11/6 Martin Kamp Jensen
> Hello,
>
> Hopefully someone can help me understand how to use the mdrun -rerun
> functionality, because currently I am confused. I would like to be able to
> look up potential energy values f
Hello,
Hopefully someone can help me understand how to use the mdrun -rerun
functionality, because currently I am confused. I would like to be able to
look up potential energy values for a number of conformations by calling
mdrun -rerun once.
The idea to use mdrun -rerun is from advice given to m
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